iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2469

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(Cc2cccs2)cc1
  • IUPAC name: 
    4-[(thiophen-2-yl)methyl]benzoic acid
  • InChi: 
    InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)
  • InChiKey: 
    OAIBKSRZDOMJKZ-UHFFFAOYSA-N

External links


20038987
R7T

External search

Bibliography (1)

Publication Name
Li Xiao-Ping, Harijan Rajesh K., Kahn Jennifer N., Schramm Vern L., Tumer Nilgun E.. . Small Molecule Inhibitors Targeting the Interaction of Ricin Toxin A Subunit with Ribosomes ACS Infectious Diseases. CC70601

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
RTA / 60S ribosomal subunit 6.39 toxin Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 218.04 g/mol
HBA 2
HBD 1
HBA + HBD 3
AlogP 3.64
TPSA 40.13
RB 3
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acsinfecdis.0c00127 CC70601 RICI
P02879 		RLA2
P05387 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 6.39
10.1021/acsinfecdis.0c00127 CC70601 RICI
P02879 		RLA2
P05387 		Biochemical assay Depurination Inhibition pIC50 (half maximal inhibitory concentration, -log10) 4.50
Ta Structure Name Drugbank ID
0.7867 Suprofen DB00870
0.6629 Tiaprofenic acid DB01600
0.6413 P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid DB03752
0.5082 Nocodazole DB08313
0.4907 Tiemonium iodide DB13666
0.4750 Tienilic acid DB04831
0.4458 BMS184394 DB03466
0.4458 CD564 DB02741
0.4444 4-(2-Thienyl)Butyric Acid DB02434
0.4286 Bexarotene DB00307
0.4286 Benzophenone DB01878
0.4149 Rheinanthrone DB13175
0.4141 Dimethylthiambutene DB01444
0.4125 (S)-alpha-methyl-4-carboxyphenylglycine DB04256
0.4105 Rhein DB13174